N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide

C26H33ClN4O4 — CID 58633979

About N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide

N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide (PubChem CID 58633979) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide
• PubChem CID: 58633979
• Molecular Formula: C26H33ClN4O4
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.22
• IUPAC Name: N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide
• SMILES: NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[C@H](N(C(=O)c2ccco2)C2CCCC2)C1
• InChI: InChI=1S/C26H33ClN4O4/c27-19-9-7-18(8-10-19)16-22(29-24(32)11-13-28)25(33)30-14-12-21(17-30)31(20-4-1-2-5-20)26(34)23-6-3-15-35-23/h3,6-10,15,20-22H,1-2,4-5,11-14,16-17,28H2,(H,29,32)/t21-,22+/m0/s1
• InChIKey: BOCODIAAAHYJAN-FCHUYYIVSA-N
• XLogP: 2.99
• TPSA: 108.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide?

The IUPAC name of N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide (CID 58633979) is N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide.

What is the SMILES notation for N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide?

The canonical SMILES for N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide is NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[C@H](N(C(=O)c2ccco2)C2CCCC2)C1.

What is the InChIKey of N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide?

The InChIKey is BOCODIAAAHYJAN-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H33ClN4O4/c27-19-9-7-18(8-10-19)16-22(29-24(32)11-13-28)25(33)30-14-12-21(17-30)31(20-4-1-2-5-20)26(34)23-6-3-15-35-23/h3,6-10,15,20-22H,1-2,4-5,11-14,16-17,28H2,(H,29,32)/t21-,22+/m0/s1.

What are the key properties of N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide?

N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide has a molecular weight of 501.03 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide is sourced from PubChem (CID 58633979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).